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OTAVA-ZINC00941342

 MMsINC code: MMs02556768
Type: Neutral
Formula: C25H25NO7
SMILES:   O1c2c(C(=O)C=C1c1ccccc1)c(O)cc(OC(=O)C1N(CCC1)C(OC(C)(C)C)=O
)c2
InChI:   InChI=1/C25H25NO7/c1-25(2,3)33-24(30)26-11-7-10-17(26)23(29)31-16-12-18(27)22-19(28)14-20(32-21(22)13-16)15-8-5-4-6-9-15/h4-6,8-9,12-14,17,27H,7,10-11H2,1-3H3/t17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=135.983 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 451.475 g/mol  logS: -6.21011  SlogP: 4.3133  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.141823  Sterimol/B1: 2.53374  Sterimol/B2: 4.64519  Sterimol/B3: 5.59863
  Sterimol/B4: 8.56603  Sterimol/L: 18.8994 
 
 Surface and Volume Properties
  Accessible surface: 742.85  Positive charged surface: 481.648  Negative charged surface: 261.202  Volume: 418.125
  Hydrophobic surface: 583.474  Hydrophilic surface: 159.376
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.